[2-oxo-2-(pyrimidin-2-ylamino)ethyl] 2,4-difluorobenzoate

C13H9F2N3O3 — CID 2418131

IUPAC[2-oxo-2-(pyrimidin-2-ylamino)ethyl] 2,4-difluorobenzoate
SMILESO=C(COC(=O)c1ccc(F)cc1F)Nc1ncccn1
InChIInChI=1S/C13H9F2N3O3/c14-8-2-3-9(10(15)6-8)12(20)21-7-11(19)18-13-16-4-1-5-17-13/h1-6H,7H2,(H,16,17,18,19)
InChIKeyFNTSARLNHRGLBP-UHFFFAOYSA-N
MW293.23 g/mol
LogP1.55
Rot. Bonds4

About [2-oxo-2-(pyrimidin-2-ylamino)ethyl] 2,4-difluorobenzoate

[2-oxo-2-(pyrimidin-2-ylamino)ethyl] 2,4-difluorobenzoate (PubChem CID 2418131) has the molecular formula C13H9F2N3O3 and a molecular weight of 293.23 g/mol. Its IUPAC name is [2-oxo-2-(pyrimidin-2-ylamino)ethyl] 2,4-difluorobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(pyrimidin-2-ylamino)ethyl] 2,4-difluorobenzoate
PubChem CID2418131
Molecular FormulaC13H9F2N3O3
Molecular Weight293.23 g/mol
Exact Mass293.06
IUPAC Name[2-oxo-2-(pyrimidin-2-ylamino)ethyl] 2,4-difluorobenzoate
SMILESO=C(COC(=O)c1ccc(F)cc1F)Nc1ncccn1
InChIInChI=1S/C13H9F2N3O3/c14-8-2-3-9(10(15)6-8)12(20)21-7-11(19)18-13-16-4-1-5-17-13/h1-6H,7H2,(H,16,17,18,19)
InChIKeyFNTSARLNHRGLBP-UHFFFAOYSA-N
XLogP1.55
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.23
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(pyrimidin-2-ylamino)ethyl] 2,4-difluorobenzoate?
The IUPAC name of [2-oxo-2-(pyrimidin-2-ylamino)ethyl] 2,4-difluorobenzoate (CID 2418131) is [2-oxo-2-(pyrimidin-2-ylamino)ethyl] 2,4-difluorobenzoate.
What is the SMILES notation for [2-oxo-2-(pyrimidin-2-ylamino)ethyl] 2,4-difluorobenzoate?
The canonical SMILES for [2-oxo-2-(pyrimidin-2-ylamino)ethyl] 2,4-difluorobenzoate is O=C(COC(=O)c1ccc(F)cc1F)Nc1ncccn1.
What is the InChIKey of [2-oxo-2-(pyrimidin-2-ylamino)ethyl] 2,4-difluorobenzoate?
The InChIKey is FNTSARLNHRGLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2N3O3/c14-8-2-3-9(10(15)6-8)12(20)21-7-11(19)18-13-16-4-1-5-17-13/h1-6H,7H2,(H,16,17,18,19).
What are the key properties of [2-oxo-2-(pyrimidin-2-ylamino)ethyl] 2,4-difluorobenzoate?
[2-oxo-2-(pyrimidin-2-ylamino)ethyl] 2,4-difluorobenzoate has a molecular weight of 293.23 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(pyrimidin-2-ylamino)ethyl] 2,4-difluorobenzoate is sourced from PubChem (CID 2418131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).